Compound Detail
CHEMBL3121726
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Basic Information
| ChEMBL ID | CHEMBL3121726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSHWOQGMYQMWSO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
1.95
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 10.14 | 10.14 | 0.1 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.072 | nM | 10.14 | Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expresse... | 24556147 |
| Adenosine receptor A2b | Ki | = | 1.0 | nM | 9.0 | Binding affinity to human recombinant adenosine A2B receptor expressed in CHO ce... | 24556147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Cavia porcellus | 3 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Unchecked | 3 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Adenosine receptor A1 | 1 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Adenosine receptor A3 | 1 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Adenosine receptor A2b | 1 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine